PC-Compounds ::= {
  {
    id {
      id cid 440878
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        9,
        9,
        9
      },
      aid2 {
        5,
        16,
        7,
        8,
        17,
        8,
        6,
        7,
        8,
        10,
        11,
        12,
        9,
        13,
        14,
        15
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 8,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { -946, 10, -4 },
              { 21534, 10, -4 },
              { -131, 10, -2 },
              { -21768, 10, -4 },
              { -263, 10, -4 },
              { -432, 10, -4 },
              { 12831, 10, -4 },
              { -12796, 10, -4 },
              { 14941, 10, -4 },
              { 7953, 10, -4 },
              { 16, 10, -3 },
              { -9601, 10, -4 },
              { 24497, 10, -4 },
              { 15157, 10, -4 },
              { 6959, 10, -4 },
              { 5679, 10, -4 },
              { -21223, 10, -4 }
            },
            y {
              { 4197, 10, -4 },
              { 3354, 10, -4 },
              { -3262, 10, -4 },
              { -6737, 10, -4 },
              { 455, 10, -3 },
              { 19219, 10, -4 },
              { -2373, 10, -4 },
              { -2358, 10, -4 },
              { -1659, 10, -3 },
              { 24737, 10, -4 },
              { 20319, 10, -4 },
              { 24169, 10, -4 },
              { -20298, 10, -4 },
              { -16969, 10, -4 },
              { -22977, 10, -4 },
              { 10363, 10, -4 },
              { -7747, 10, -4 }
            },
            z {
              { 17041, 10, -4 },
              { -7551, 10, -4 },
              { -15936, 10, -4 },
              { 4711, 10, -4 },
              { 2836, 10, -4 },
              { -1392, 10, -4 },
              { -968, 10, -4 },
              { -2388, 10, -4 },
              { 3648, 10, -4 },
              { 3015, 10, -4 },
              { -12275, 10, -4 },
              { 2018, 10, -4 },
              { -17, 10, -3 },
              { 14563, 10, -4 },
              { -205, 10, -4 },
              { 20601, 10, -4 },
              { -1912, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0006BA2E00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 119995, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 30516, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "137420 1 11159567264104197801",
                  "18185500 45 18343300374906927966",
                  "20653091 64 17700964694275907619",
                  "24536 1 18042674018811633910",
                  "29004967 10 18335424594480988352",
                  "5943 1 11282657616619531089"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 16174, 10, -2 },
                  { 229, 10, -2 },
                  { 15, 10, -1 },
                  { 117, 10, -2 },
                  { 25, 10, -2 },
                  { 38, 10, -2 },
                  { 7, 10, -2 },
                  { -81, 10, -2 },
                  { -37, 10, -2 },
                  { 18, 10, -2 },
                  { 6, 10, -2 },
                  { -26, 10, -2 },
                  { 0, 10, 0 },
                  { -17, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 312666, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 986, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              11,
              15,
              3,
              16,
              8,
              10,
              13,
              5,
              6,
              12,
              9,
              4,
              1,
              14,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 -0.68",
          "16 0.4",
          "17 0.5",
          "2 -0.57",
          "3 -0.65",
          "4 -0.57",
          "5 0.4",
          "7 0.45",
          "8 0.66",
          "9 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "6",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 8 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}